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CHEMBLOCK-ZINC00036157

 MMsINC code: MMs00487336
Type: Neutral
Formula: C18H13NS2
SMILES:   s1c2c(nc1SCc1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C18H13NS2/c1-2-9-15-13(6-1)7-5-8-14(15)12-20-18-19-16-10-3-4-11-17(16)21-18/h1-11H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.441 g/mol  logS: -7.33891  SlogP: 6.0082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451669  Sterimol/B1: 2.71082  Sterimol/B2: 3.89265  Sterimol/B3: 4.00478
  Sterimol/B4: 7.22031  Sterimol/L: 16.6825 
 
 Surface and Volume Properties
  Accessible surface: 541.357  Positive charged surface: 255.354  Negative charged surface: 276.064  Volume: 290
  Hydrophobic surface: 469.684  Hydrophilic surface: 71.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.